Mrv0541 05061312152D          

 22 23  0  0  0  0            999 V2000
   -6.3987    4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    6.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    4.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    3.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    4.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    3.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    5.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    5.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    5.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    6.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    4.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034070

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-3-4-5-6-7-16-11-12-17(22-16)10-8-15-9-13-18(20)19(14-15)21-2/h9,11-14,20H,3-8,10H2,1-2H3

> <INCHI_KEY>
WZHSIDQBPQYZNL-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.562613582330535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(5-hexylfuran-2-yl)ethyl]-2-methoxyphenol

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.453069482666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.235554189356249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2878666999399484

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
89.4629

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(5-hexylfuran-2-yl)ethyl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hexyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan

> <CAS>
143114-91-4

$$$$